[(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C31H44N4O5S — CID 172546492

About [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 172546492) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 172546492
• Molecular Formula: C31H44N4O5S
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C31H44N4O5S/c1-18(21-10-12-22(13-11-21)26-19(2)32-17-41-26)33-28(38)24-14-23(40-20(3)36)16-35(24)29(39)27(31(7,8)9)34-25(37)15-30(4,5)6/h10-13,17-18,23-24,27H,14-16H2,1-9H3,(H,33,38)(H,34,37)/t18-,23+,24-,27?/m0/s1
• InChIKey: OANWZKPTWSVWOR-IBDDVBMPSA-N
• XLogP: 4.80
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 172546492) is [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is OANWZKPTWSVWOR-IBDDVBMPSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-18(21-10-12-22(13-11-21)26-19(2)32-17-41-26)33-28(38)24-14-23(40-20(3)36)16-35(24)29(39)27(31(7,8)9)34-25(37)15-30(4,5)6/h10-13,17-18,23-24,27H,14-16H2,1-9H3,(H,33,38)(H,34,37)/t18-,23+,24-,27?/m0/s1.

What are the key properties of [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 584.78 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 172546492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).